4HK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.55Å | 1.51Å | |
| C21 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.54Å | 1.52Å | |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| N4 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | O2 | sing | 1.44Å | 1.42Å | |
| C22 | C8 | sing | 1.48Å | 1.46Å | |
| C22 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.47Å | |
| C7 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 114.2° | 109.4° |
| C20 | C19 | H16 | 108.3° | 109.5° |
| C20 | C19 | H15 | 108.3° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C19 | C18 | C21 | 117.8° | 119.9° |
| C19 | C18 | C13 | 124.2° | 119.9° |
| C18 | C19 | H16 | 108.3° | 109.5° |
| C18 | C19 | H15 | 108.3° | 109.5° |
| C14 | C15 | C16 | 104.5° | 101.0° |
| C15 | C14 | C17 | 105.3° | 102.3° |
| C15 | C14 | O1 | 111.6° | 110.9° |
| C15 | C14 | H8 | 110.8° | 111.0° |
| C14 | C15 | H9 | 110.7° | 111.1° |
| C14 | C15 | H10 | 110.7° | 111.1° |
| C15 | C16 | O2 | 107.3° | 105.1° |
| C15 | C16 | H12 | 110.0° | 110.3° |
| C15 | C16 | H11 | 110.0° | 110.4° |
| C16 | C15 | H9 | 110.7° | 111.1° |
| C16 | C15 | H10 | 110.7° | 111.1° |
| C18 | C21 | C22 | 121.4° | 120.1° |
| C21 | C18 | C13 | 118.0° | 120.1° |
| C18 | C21 | H17 | 119.3° | 119.9° |
| C21 | C22 | C8 | 131.1° | 131.0° |
| C21 | C22 | C11 | 119.6° | 119.4° |
| C22 | C21 | H17 | 119.3° | 120.0° |
| C18 | C13 | O1 | 116.3° | 120.0° |
| C18 | C13 | C12 | 121.0° | 120.0° |
| C17 | C14 | O1 | 105.7° | 110.9° |
| C14 | C17 | O2 | 107.0° | 107.6° |
| C17 | C14 | H8 | 110.9° | 110.9° |
| C14 | C17 | H14 | 110.1° | 109.8° |
| C14 | C17 | H13 | 110.1° | 109.8° |
| C14 | O1 | C13 | 117.0° | 117.0° |
| O1 | C14 | H8 | 112.3° | 110.7° |
| C8 | N4 | N3 | 104.9° | 108.5° |
| N4 | C8 | C22 | 142.9° | 142.8° |
| N4 | C8 | C9 | 110.5° | 108.0° |
| N4 | N3 | C7 | 112.8° | 107.9° |
| N4 | N3 | H1 | 123.6° | 126.0° |
| C16 | O2 | C17 | 108.1° | 110.0° |
| O2 | C16 | H12 | 110.0° | 110.3° |
| O2 | C16 | H11 | 110.0° | 110.3° |
| C8 | C22 | C11 | 109.3° | 109.5° |
| C22 | C8 | C9 | 106.4° | 109.2° |
| C22 | C11 | C12 | 119.9° | 120.3° |
| C22 | C11 | C10 | 110.0° | 107.7° |
| C8 | C9 | C7 | 104.8° | 108.1° |
| C8 | C9 | C10 | 110.4° | 107.4° |
| N3 | C7 | C9 | 106.9° | 107.4° |
| N3 | C7 | C5 | 123.9° | 126.2° |
| C7 | N3 | H1 | 123.6° | 126.0° |
| O1 | C13 | C12 | 122.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| O2 | C17 | H14 | 110.1° | 109.8° |
| O2 | C17 | H13 | 110.1° | 109.8° |
| C12 | C11 | C10 | 130.0° | 132.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| C11 | C10 | C9 | 103.6° | 106.2° |
| C11 | C10 | H5 | 110.9° | 110.1° |
| C11 | C10 | H6 | 110.9° | 110.2° |
| C7 | C9 | C10 | 144.6° | 144.5° |
| C9 | C7 | C5 | 129.2° | 126.3° |
| C9 | C10 | H5 | 110.9° | 110.1° |
| C9 | C10 | H6 | 110.9° | 110.2° |
| C7 | C5 | C6 | 122.6° | 120.4° |
| C7 | C5 | C4 | 120.5° | 120.4° |
| C6 | C5 | C4 | 116.9° | 119.2° |
| C5 | C6 | N2 | 123.6° | 120.7° |
| C5 | C6 | H4 | 118.2° | 119.7° |
| C5 | C4 | C3 | 120.9° | 118.4° |
| C5 | C4 | H3 | 119.6° | 120.8° |
| C6 | N2 | C2 | 117.9° | 121.8° |
| N2 | C6 | H4 | 118.2° | 119.6° |
| C4 | C3 | C2 | 117.7° | 119.2° |
| C3 | C4 | H3 | 119.6° | 120.8° |
| C4 | C3 | H2 | 121.1° | 120.4° |
| N2 | C2 | C3 | 123.0° | 120.8° |
| N2 | C2 | C1 | 119.2° | 119.6° |
| C3 | C2 | C1 | 117.8° | 119.6° |
| C2 | C3 | H2 | 121.2° | 120.4° |
| C2 | C1 | N1 | 178.6° | 180.0° |
| H5 | C10 | H6 | 109.5° | 110.1° |
| H16 | C19 | H15 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H14 | C17 | H13 | 109.5° | 109.9° |
| H12 | C16 | H11 | 109.5° | 110.3° |
| H9 | C15 | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 120.7° | 120.0° |
| C20 | C19 | C18 | H15 | 120.7° | 120.0° |
| C20 | C19 | C18 | C21 | 82.7° | 95.0° |
| C20 | C19 | C18 | C13 | 97.4° | 85.0° |
| C20 | C19 | H16 | H15 | 117.8° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 119.9° |
| C19 | C20 | H202 | H203 | 120.0° | 119.9° |
| C19 | C18 | C21 | C13 | 179.9° | 180.0° |
| C19 | C18 | C21 | C22 | 179.4° | 179.9° |
| C19 | C18 | C13 | O1 | 3.4° | 0.0° |
| C19 | C18 | C13 | C12 | 179.2° | 179.9° |
| C19 | C18 | C21 | H17 | 0.6° | 0.0° |
| C18 | C19 | H16 | H15 | 117.9° | 120.0° |
| C18 | C19 | C20 | H201 | 180.0° | 60.0° |
| C18 | C19 | C20 | H202 | 60.0° | 60.0° |
| C18 | C19 | C20 | H203 | 60.0° | 180.0° |
| C14 | C15 | C16 | H9 | 119.2° | 117.9° |
| C14 | C15 | C16 | H10 | 119.2° | 117.9° |
| C15 | C14 | C17 | O1 | 118.2° | 118.2° |
| C15 | C14 | C17 | H8 | 119.9° | 118.4° |
| C15 | C14 | O1 | H8 | 125.1° | 123.7° |
| C14 | C15 | C16 | O2 | 19.5° | 36.5° |
| C15 | C14 | O1 | C13 | 151.3° | 161.9° |
| C15 | C14 | C17 | O2 | 13.0° | 21.3° |
| C15 | C14 | C17 | H14 | 132.6° | 98.1° |
| C15 | C14 | C17 | H13 | 106.6° | 140.8° |
| C14 | C15 | C16 | H12 | 100.1° | 155.3° |
| C14 | C15 | C16 | H11 | 139.2° | 82.5° |
| C14 | C15 | H9 | H10 | 122.3° | 124.2° |
| C16 | C15 | C14 | C17 | 3.8° | 34.1° |
| C16 | C15 | C14 | O1 | 118.0° | 152.3° |
| C15 | C16 | O2 | H12 | 119.7° | 118.9° |
| C15 | C16 | O2 | H11 | 119.6° | 119.1° |
| C15 | C16 | O2 | C17 | 28.8° | 24.5° |
| C16 | C15 | C14 | H8 | 116.1° | 84.1° |
| C15 | C16 | H12 | H11 | 121.0° | 122.3° |
| C16 | C15 | H9 | H10 | 122.3° | 124.2° |
| C18 | C21 | C22 | H17 | 180.0° | 180.0° |
| C18 | C21 | C22 | C8 | 179.1° | 180.0° |
| C18 | C21 | C22 | C11 | 1.2° | 0.1° |
| C21 | C18 | C13 | O1 | 176.7° | 180.0° |
| C21 | C18 | C13 | C12 | 0.7° | 0.1° |
| C21 | C18 | C19 | H16 | 156.6° | 25.0° |
| C21 | C18 | C19 | H15 | 38.0° | 145.1° |
| C22 | C21 | C18 | C13 | 0.6° | 0.1° |
| C21 | C22 | C8 | N4 | 7.5° | 0.0° |
| C21 | C22 | C8 | C11 | 179.8° | 179.9° |
| C21 | C22 | C8 | C9 | 177.7° | 180.0° |
| C21 | C22 | C11 | C12 | 1.9° | 0.0° |
| C21 | C22 | C11 | C10 | 175.4° | 179.9° |
| C18 | C13 | O1 | C14 | 93.1° | 174.7° |
| C18 | C13 | O1 | C12 | 177.4° | 179.9° |
| C18 | C13 | C12 | C11 | 1.5° | 0.1° |
| C13 | C18 | C21 | H17 | 179.4° | 180.0° |
| C13 | C18 | C19 | H16 | 23.3° | 155.0° |
| C13 | C18 | C19 | H15 | 141.9° | 35.0° |
| C18 | C13 | C12 | H7 | 178.5° | 180.0° |
| C17 | C14 | O1 | H8 | 121.0° | 123.5° |
| C14 | C17 | O2 | C16 | 26.1° | 1.8° |
| C17 | C14 | O1 | C13 | 94.8° | 85.2° |
| C14 | C17 | O2 | H14 | 119.6° | 119.5° |
| C14 | C17 | O2 | H13 | 119.6° | 119.5° |
| C14 | C17 | H14 | H13 | 121.1° | 120.9° |
| C17 | C14 | C15 | H9 | 123.0° | 152.0° |
| C17 | C14 | C15 | H10 | 115.4° | 83.8° |
| C14 | O1 | C13 | C12 | 84.3° | 5.4° |
| O1 | C14 | C17 | O2 | 105.2° | 139.5° |
| O1 | C14 | C17 | H14 | 14.4° | 20.1° |
| O1 | C14 | C17 | H13 | 135.2° | 100.9° |
| O1 | C14 | C15 | H9 | 122.8° | 89.7° |
| O1 | C14 | C15 | H10 | 1.2° | 34.4° |
| N4 | C8 | C22 | C9 | 174.7° | 180.0° |
| N4 | C8 | C22 | C11 | 172.7° | 180.0° |
| C8 | N4 | N3 | C7 | 0.4° | 0.4° |
| N4 | C8 | C9 | C7 | 0.6° | 0.0° |
| N4 | C8 | C9 | C10 | 177.7° | 180.0° |
| C8 | N4 | N3 | H1 | 179.6° | 180.0° |
| N3 | N4 | C8 | C22 | 174.0° | 179.8° |
| N3 | N4 | C8 | C9 | 0.6° | 0.2° |
| N4 | N3 | C7 | H1 | 180.0° | 179.6° |
| N4 | N3 | C7 | C9 | 0.0° | 0.3° |
| N4 | N3 | C7 | C5 | 179.1° | 179.9° |
| C16 | O2 | C17 | H14 | 145.7° | 121.2° |
| C16 | O2 | C17 | H13 | 93.5° | 117.7° |
| O2 | C16 | H12 | H11 | 121.0° | 122.0° |
| O2 | C16 | C15 | H9 | 138.8° | 154.4° |
| O2 | C16 | C15 | H10 | 99.7° | 81.5° |
| C8 | C22 | C11 | C12 | 178.3° | 180.0° |
| C8 | C22 | C11 | C10 | 4.3° | 0.0° |
| C22 | C8 | C9 | C7 | 176.0° | 180.0° |
| C22 | C8 | C9 | C10 | 1.1° | 0.0° |
| C8 | C22 | C21 | H17 | 0.9° | 0.1° |
| C11 | C22 | C8 | C9 | 2.0° | 0.0° |
| C22 | C11 | C12 | C13 | 2.1° | 0.0° |
| C22 | C11 | C12 | C10 | 176.7° | 180.0° |
| C22 | C11 | C10 | C9 | 4.8° | 0.0° |
| C22 | C11 | C10 | H5 | 114.2° | 119.2° |
| C22 | C11 | C10 | H6 | 123.9° | 119.2° |
| C11 | C22 | C21 | H17 | 178.8° | 180.0° |
| C22 | C11 | C12 | H7 | 177.9° | 180.0° |
| C8 | C9 | C7 | N3 | 0.3° | 0.2° |
| C8 | C9 | C10 | C11 | 3.5° | 0.0° |
| C8 | C9 | C7 | C10 | 175.3° | 179.9° |
| C8 | C9 | C7 | C5 | 179.4° | 180.0° |
| C8 | C9 | C10 | H5 | 115.5° | 119.2° |
| C8 | C9 | C10 | H6 | 122.6° | 119.2° |
| N3 | C7 | C9 | C5 | 179.0° | 179.8° |
| N3 | C7 | C9 | C10 | 175.7° | 179.7° |
| N3 | C7 | C5 | C6 | 7.2° | 135.3° |
| N3 | C7 | C5 | C4 | 174.6° | 44.7° |
| O1 | C13 | C12 | C11 | 175.8° | 180.0° |
| O1 | C13 | C12 | H7 | 4.2° | 0.1° |
| C13 | O1 | C14 | H8 | 26.2° | 38.3° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 174.7° | 179.9° |
| O2 | C17 | C14 | H8 | 132.9° | 97.1° |
| O2 | C17 | H14 | H13 | 121.1° | 121.0° |
| C17 | O2 | C16 | H12 | 90.8° | 143.4° |
| C17 | O2 | C16 | H11 | 148.5° | 94.6° |
| C12 | C11 | C10 | C9 | 178.2° | 180.0° |
| C12 | C11 | C10 | H5 | 62.8° | 60.8° |
| C12 | C11 | C10 | H6 | 59.2° | 60.7° |
| C11 | C10 | C9 | C7 | 171.7° | 179.9° |
| C11 | C10 | C9 | H5 | 119.1° | 119.1° |
| C11 | C10 | C9 | H6 | 119.0° | 119.2° |
| C11 | C10 | H5 | H6 | 122.7° | 121.6° |
| C10 | C11 | C12 | H7 | 5.3° | 0.0° |
| C9 | C7 | C5 | C6 | 174.0° | 45.0° |
| C9 | C7 | C5 | C4 | 4.2° | 135.0° |
| C7 | C9 | C10 | H5 | 69.3° | 60.9° |
| C7 | C9 | C10 | H6 | 52.6° | 60.7° |
| C9 | C7 | N3 | H1 | 180.0° | 180.0° |
| C10 | C9 | C7 | C5 | 5.3° | 0.1° |
| C9 | C10 | H5 | H6 | 122.7° | 121.7° |
| C7 | C5 | C6 | C4 | 178.2° | 180.0° |
| C7 | C5 | C6 | N2 | 175.5° | 180.0° |
| C7 | C5 | C4 | C3 | 176.9° | 179.7° |
| C7 | C5 | C6 | H4 | 4.5° | 0.0° |
| C7 | C5 | C4 | H3 | 3.1° | 0.0° |
| C5 | C7 | N3 | H1 | 0.9° | 0.3° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.4° | 0.3° |
| C5 | C6 | N2 | C2 | 2.5° | 0.0° |
| C6 | C5 | C4 | H3 | 178.6° | 180.0° |
| C4 | C5 | C6 | N2 | 2.7° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C4 | C5 | C6 | H4 | 177.3° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C6 | N2 | C2 | C3 | 1.0° | 0.3° |
| C6 | N2 | C2 | C1 | 176.1° | 180.0° |
| C4 | C3 | C2 | N2 | 0.2° | 0.5° |
| C4 | C3 | C2 | H2 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 177.3° | 179.8° |
| N2 | C2 | C3 | C1 | 177.1° | 179.7° |
| N2 | C2 | C1 | N1 | 167.8° | 124.5° |
| C2 | N2 | C6 | H4 | 177.5° | 180.0° |
| N2 | C2 | C3 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | N1 | 9.5° | 55.8° |
| C2 | C3 | C4 | H3 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 2.7° | 0.3° |
| H3 | C4 | C3 | H2 | 0.1° | 0.3° |
| H16 | C19 | C20 | H201 | 59.3° | NaN° |
| H16 | C19 | C20 | H202 | 60.7° | 59.9° |
| H16 | C19 | C20 | H203 | 179.3° | 60.0° |
| H15 | C19 | C20 | H201 | 59.3° | 59.9° |
| H15 | C19 | C20 | H202 | 179.3° | 180.0° |
| H15 | C19 | C20 | H203 | 60.7° | 60.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H8 | C14 | C17 | H14 | 107.6° | 143.5° |
| H8 | C14 | C17 | H13 | 13.2° | 22.4° |
| H8 | C14 | C15 | H9 | 3.1° | 33.8° |
| H8 | C14 | C15 | H10 | 124.7° | 157.9° |
| H12 | C16 | C15 | H9 | 19.1° | 86.8° |
| H12 | C16 | C15 | H10 | 140.6° | 37.4° |
| H11 | C16 | C15 | H9 | 101.6° | 35.4° |
| H11 | C16 | C15 | H10 | 20.0° | 159.6° |
